LAMMPS (8 Feb 2023)
# graphene model with LATTE

units           metal
atom_style      full

read_data       data.graphene
Reading data file ...
  triclinic box = (0 0 0) to (10 8 20) with tilt (4.8985872e-16 1.2246468e-15 1.2246468e-15)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  32 atoms
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.002 seconds

# replicate system if requested

variable        x index 1
variable        y index 1
variable        z index 1

variable        nrep equal v_x*v_y*v_z
if              "${nrep} > 1" then "replicate $x $y $z"

# initialize system

velocity        all create 100.0 87287 loop geom

pair_style      zero 1.0
pair_coeff      * *

neighbor        1.0 bin
neigh_modify    every 1 delay 0 check yes

timestep        0.00025

fix             1 all nve

fix             2 all mdi/qm virial yes elements C
fix_modify      2 energy yes

thermo_style    custom step temp pe etotal press

# dynamics

thermo          5
run             20
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2
  ghost atom cutoff = 2
  binsize = 1, bins = 11 9 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair zero, perpetual
      attributes: half, newton on
      pair build: half/bin/newton/tri
      stencil: half/bin/3d/tri
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.032 | 6.032 | 6.032 Mbytes
   Step          Temp          PotEng         TotEng         Press     
         0   100           -247.46002     -247.05931      63327.854    
         5   826.57726     -250.37499     -247.06284      62186.684    
        10   2683.9104     -257.82775     -247.07314      59699.92     
        15   4697.8879     -265.91019     -247.08545      57703.843    
        20   5758.1468     -270.16276     -247.0895       57792.304    
Loop time of 1.62794 on 1 procs for 20 steps with 32 atoms

Performance: 0.265 ns/day, 90.441 hours/ns, 12.285 timesteps/s, 393.134 atom-step/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.462e-06  | 2.462e-06  | 2.462e-06  |   0.0 |  0.00
Bond    | 6.56e-07   | 6.56e-07   | 6.56e-07   |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 3.2959e-05 | 3.2959e-05 | 3.2959e-05 |   0.0 |  0.00
Output  | 2.315e-05  | 2.315e-05  | 2.315e-05  |   0.0 |  0.00
Modify  | 1.6279     | 1.6279     | 1.6279     |   0.0 |100.00
Other   |            | 9.915e-06  |            |       |  0.00

Nlocal:             32 ave          32 max          32 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            100 ave         100 max         100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:             48 ave          48 max          48 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 48
Ave neighs/atom = 1.5
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:01
